(1R,3R)-2-benzyl-8-(methoxymethoxy)-1,3-dimethyl-3,4-dihydro-1H-isoquinoline

C20H25NO2 — CID 11289912

IUPAC(1R,3R)-2-benzyl-8-(methoxymethoxy)-1,3-dimethyl-3,4-dihydro-1H-isoquinoline
SMILESCOCOc1cccc2c1[C@@H](C)N(Cc1ccccc1)[C@H](C)C2
InChIInChI=1S/C20H25NO2/c1-15-12-18-10-7-11-19(23-14-22-3)20(18)16(2)21(15)13-17-8-5-4-6-9-17/h4-11,15-16H,12-14H2,1-3H3/t15-,16-/m1/s1
InChIKeyPJGABNYJJVHRIK-HZPDHXFCSA-N
MW311.43 g/mol
LogP4.18
Rot. Bonds5

About (1R,3R)-2-benzyl-8-(methoxymethoxy)-1,3-dimethyl-3,4-dihydro-1H-isoquinoline

(1R,3R)-2-benzyl-8-(methoxymethoxy)-1,3-dimethyl-3,4-dihydro-1H-isoquinoline (PubChem CID 11289912) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is (1R,3R)-2-benzyl-8-(methoxymethoxy)-1,3-dimethyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(1R,3R)-2-benzyl-8-(methoxymethoxy)-1,3-dimethyl-3,4-dihydro-1H-isoquinoline
PubChem CID11289912
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name(1R,3R)-2-benzyl-8-(methoxymethoxy)-1,3-dimethyl-3,4-dihydro-1H-isoquinoline
SMILESCOCOc1cccc2c1[C@@H](C)N(Cc1ccccc1)[C@H](C)C2
InChIInChI=1S/C20H25NO2/c1-15-12-18-10-7-11-19(23-14-22-3)20(18)16(2)21(15)13-17-8-5-4-6-9-17/h4-11,15-16H,12-14H2,1-3H3/t15-,16-/m1/s1
InChIKeyPJGABNYJJVHRIK-HZPDHXFCSA-N
XLogP4.18
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3R)-2-benzyl-8-(methoxymethoxy)-1,3-dimethyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (1R,3R)-2-benzyl-8-(methoxymethoxy)-1,3-dimethyl-3,4-dihydro-1H-isoquinoline (CID 11289912) is (1R,3R)-2-benzyl-8-(methoxymethoxy)-1,3-dimethyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (1R,3R)-2-benzyl-8-(methoxymethoxy)-1,3-dimethyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (1R,3R)-2-benzyl-8-(methoxymethoxy)-1,3-dimethyl-3,4-dihydro-1H-isoquinoline is COCOc1cccc2c1[C@@H](C)N(Cc1ccccc1)[C@H](C)C2.
What is the InChIKey of (1R,3R)-2-benzyl-8-(methoxymethoxy)-1,3-dimethyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is PJGABNYJJVHRIK-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H25NO2/c1-15-12-18-10-7-11-19(23-14-22-3)20(18)16(2)21(15)13-17-8-5-4-6-9-17/h4-11,15-16H,12-14H2,1-3H3/t15-,16-/m1/s1.
What are the key properties of (1R,3R)-2-benzyl-8-(methoxymethoxy)-1,3-dimethyl-3,4-dihydro-1H-isoquinoline?
(1R,3R)-2-benzyl-8-(methoxymethoxy)-1,3-dimethyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 311.43 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-2-benzyl-8-(methoxymethoxy)-1,3-dimethyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 11289912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).